Hello! I posted a question a few days back and I got a reply but it still does not work.
I have a small drug molecule that I would like to compute. I want to restraint the Ramachandran dihedral angles. I have used the following lines in the .itp file for the molecule. It was suggested that I increase the force constant, which I did. However, I still see the change in the dihedral angles after the NVT, NPT and Production run. I am not sure how best it can be implemented. [ dihedral_restraints ] ; ai aj ak al type phi dphi kfac 698 702 692 691 1 -142.56 0 100 719 712 716 698 1 -84.24 0 100 702 698 716 712 1 50.3766 0 100 695 691 692 702 1 -166.8294 0 100 My .mdp file is similar to the one used in the Bevan lab tutorial online. *Thank you* *Gangotri Dey* -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.